3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene

C35H20N6S — CID 134361310

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene (PubChem CID 134361310) has the molecular formula C35H20N6S and a molecular weight of 556.65 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene
• PubChem CID: 134361310
• Molecular Formula: C35H20N6S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.15
• IUPAC Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccnc4c4c5ncccc5c5c6ccccc6sc5c43)n2)cc1
• InChI: InChI=1S/C35H20N6S/c1-3-11-21(12-4-1)33-38-34(22-13-5-2-6-14-22)40-35(39-33)41-25-17-10-20-37-30(25)28-29-24(16-9-19-36-29)27-23-15-7-8-18-26(23)42-32(27)31(28)41/h1-20H
• InChIKey: SQNJBDIDMQBOMY-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 69.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene?

The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene (CID 134361310) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene.

What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene?

The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccnc4c4c5ncccc5c5c6ccccc6sc5c43)n2)cc1.

What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene?

The InChIKey is SQNJBDIDMQBOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N6S/c1-3-11-21(12-4-1)33-38-34(22-13-5-2-6-14-22)40-35(39-33)41-25-17-10-20-37-30(25)28-29-24(16-9-19-36-29)27-23-15-7-8-18-26(23)42-32(27)31(28)41/h1-20H.

What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene?

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene has a molecular weight of 556.65 g/mol, XLogP of 8.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene is sourced from PubChem (CID 134361310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).